HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P-1 (2) | 10.856 | 13.517 | 17.753 | 107.83 | 100.46 | 103.09 | - | - | Download CIF |
| MACE | P-1 (2) | 10.869 | 13.512 | 17.269 | 106.59 | 101.36 | 102.03 | -1709.222 eV | 0.78% | Download CIF |
| MACE-OFF | P-1 (2) | 10.594 | 13.261 | 17.468 | 108.56 | 100.19 | 102.82 | -157380.213 kJ/mol | 1.10% | Download CIF |
| UMA Best | P-1 (2) | 10.858 | 13.520 | 17.756 | 107.83 | 100.46 | 103.09 | -1701.360 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.884 | 13.499 | 17.288 | 106.59 | 101.27 | 102.62 | -1709.216 eV | 0.74% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 10.511 | 13.377 | 17.643 | 109.31 | 100.04 | 103.39 | -157380.194 kJ/mol | 1.01% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.824 | 13.486 | 17.667 | 107.02 | 100.36 | 102.95 | -1701.267 eV | 0.27% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.